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Phase screening

Phase ScreeningScreen a file against one hypothesis. Prepare a set of ligands and create a Phase database. Screen this database against several hypotheses using two sets of parameters. Compare the resultsbased on the number of hits found and inspect the hits in Maestro.[Requires: Phase]Best hits%file%Inspect the besthits firstSelectedHilite some hypotheses- Open the table view- Left-click to select some rows- Right-click on the rowID and Hilite selectedSelectedGUI to specify the score threshold50 ligands Some hypotheses Compare screening parametersand hilite the experiments you want to inpect the hits ofStructures to screen%file%Stereo from 3DStereo from 3DVisualinspectionphase_screen Minimum match number: 4utilities/phase_hypo_util report HypothesisinformationNo log Inspect log To be ignoredTo be ignored CorrespondingstructuresMolecule Writer(from MAE) Run Maestro HiLite Row Splitter Table Viewer Phase DB Creation HiLite Row Splitter Hits Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Phase Screening Concatenate CSV Writer(deprecated) Table Viewer Phase Screening Molecule Reader(to MAE) LigPrep LigPrep ConfGen Run Maestro Get Help Table Viewer ConstantValue Column ChemistryExternal Tool Phase Screening Table Viewer Table Viewer Column Filter Table Viewer Test Test Properties Metanode Phase ScreeningScreen a file against one hypothesis. Prepare a set of ligands and create a Phase database. Screen this database against several hypotheses using two sets of parameters. Compare the resultsbased on the number of hits found and inspect the hits in Maestro.[Requires: Phase]Best hits%file%Inspect the besthits firstSelectedHilite some hypotheses- Open the table view- Left-click to select some rows- Right-click on the rowID and Hilite selectedSelectedGUI to specify the score threshold50 ligands Some hypotheses Compare screening parametersand hilite the experiments you want to inpect the hits ofStructures to screen%file%Stereo from 3DStereo from 3DVisualinspectionphase_screen Minimum match number: 4utilities/phase_hypo_util report HypothesisinformationNo log Inspect log To be ignoredTo be ignored CorrespondingstructuresMolecule Writer(from MAE) Run Maestro HiLite Row Splitter Table Viewer Phase DB Creation HiLite Row Splitter Hits Molecule Reader(to MAE) Phase Screening Phase HypothesisReader Phase Screening Concatenate CSV Writer(deprecated) Table Viewer Phase Screening Molecule Reader(to MAE) LigPrep LigPrep ConfGen Run Maestro Get Help Table Viewer ConstantValue Column ChemistryExternal Tool Phase Screening Table Viewer Table Viewer Column Filter Table Viewer Test Test Properties Metanode

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On NodePit since: 2023-05-25
Last update: 2024-12-21
Created with KNIME version: v4.6.1

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